heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate

C24H49N3O2 — CID 54081855

IUPACheptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CC1NCCN1CCN
InChIInChI=1S/C24H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-24(28)22-23-26-18-20-27(23)19-17-25/h23,26H,2-22,25H2,1H3
InChIKeyMNRJOKOIYLGJEJ-UHFFFAOYSA-N
MW411.68 g/mol
LogP4.98
Rot. Bonds20

About heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate

heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate (PubChem CID 54081855) has the molecular formula C24H49N3O2 and a molecular weight of 411.68 g/mol. Its IUPAC name is heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate.

Molecular Properties

Compound Nameheptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate
PubChem CID54081855
Molecular FormulaC24H49N3O2
Molecular Weight411.68 g/mol
Exact Mass411.38
IUPAC Nameheptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate
SMILESCCCCCCCCCCCCCCCCCOC(=O)CC1NCCN1CCN
InChIInChI=1S/C24H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-24(28)22-23-26-18-20-27(23)19-17-25/h23,26H,2-22,25H2,1H3
InChIKeyMNRJOKOIYLGJEJ-UHFFFAOYSA-N
XLogP4.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-(oxolan-2-yl)acetate
CID 78876080
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CID 54789180
dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
dodecyl 4-aminobutanoate
CID 71385737
octyl 3-aminopropanoate;hydrochloride
CID 173393352
triacontyl 2-sulfanylacetate
CID 54050148
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618
pentyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
CID 80518817
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
heptyl 2-(2-aminoethoxy)acetate
CID 79463419

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate?
The IUPAC name of heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate (CID 54081855) is heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate.
What is the SMILES notation for heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate?
The canonical SMILES for heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate is CCCCCCCCCCCCCCCCCOC(=O)CC1NCCN1CCN.
What is the InChIKey of heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate?
The InChIKey is MNRJOKOIYLGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-24(28)22-23-26-18-20-27(23)19-17-25/h23,26H,2-22,25H2,1H3.
What are the key properties of heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate?
heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate has a molecular weight of 411.68 g/mol, XLogP of 4.98, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[1-(2-aminoethyl)imidazolidin-2-yl]acetate is sourced from PubChem (CID 54081855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).